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Y3(HoS2)2

Alexandria ALEX

Alex-ID: agm005692932 · Space group: P-3m1 (#164)

Basic Information

Formula
Y3(HoS2)2
Alex-ID
agm005692932
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
204.69
ų
Cell a
3.8561
Å
Cell b
3.8561
Å
Cell c
15.8956
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(HoS2)2
Y
3.00 · 33.3%
Ho
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-2.0585
eV/atom
Corrected total energy
-63.5822
eV
Raw total energy
-60.9284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8438
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Y2Ho2S3 YHo4S5 Y6S5

Computed at

2023-06-30 22:04:39.767453

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692932).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005692932
data_agm005692932
_cell_length_a     3.85607
_cell_length_b     3.85607
_cell_length_c     15.89560
_cell_angle_alpha  90.01047
_cell_angle_beta   89.98953
_cell_angle_gamma  120.00185
_cell_volume       204.68681
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.66640 0.33360 0.40934 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.33360 0.66640 0.59066 1.00000
  Ho1 Ho 0.66693 0.33307 0.79457 1.00000
  Ho2 Ho 0.33307 0.66693 0.20543 1.00000
  S1 S 0.33348 0.66652 0.89643 1.00000
  S2 S 0.99970 0.00030 0.30439 1.00000
  S3 S 0.00030 0.99970 0.69561 1.00000
  S4 S 0.66652 0.33348 0.10357 1.00000
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